1-(aminomethyl)cyclobutane-1-carboxylate

• ChemBase ID: 797013
• Molecular Formular: C6H10NO2-
• Molecular Mass: 128.1491
• Monoisotopic Mass: 128.07115357
• SMILES: C1(CCC1)(C(=O)[O-])CN
• Canonical SMILES: NCC1(CCC1)C(=O)[O-]
• InChI: InChI=1S/C6H11NO2/c7-4-6(5(8)9)2-1-3-6/h1-4,7H2,(H,8,9)/p-1
• InChIKey: BKYSXQMTMYOAGR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)cyclobutane-1-carboxylate
• IUPAC Traditional name: 1-(aminomethyl)cyclobutane-1-carboxylate
• Synonyms: 1-(aMinoMethyl)cyclobutanecarboxylate

Database IDs

• CAS Number: 911060-83-8

CALCULATED PROPERTIES

• Acid pKa: 4.015522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1047313
• LogD (pH = 7.4): -2.093741
• Log P: -2.093686
• Molar Refractivity: 43.4142 cm^3
• Polarizability: 13.006982 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%